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DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion
Han C; Zhang CL; Liu XL; Zhuang SY; Huang H; Han PD; Wu XL(武晓雷); Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Source PublicationJOURNAL OF MOLECULAR MODELING
2015-08
Volume21Issue:8Pages:206
ISSN1610-2940
AbstractUsing density-functional calculations, we studied the interaction between interstitial impurities (N, C) and gamma-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the gamma-Fe(111) surface. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the stainless steel surface. The aim of this work was to study, at the atomic scale, the effects of N and C on the segregation behavior of Cr and the synergetic effect between co-doped atoms on the resistance to dissolution corrosion of austenitic stainless steel surfaces. The results showed that interstitial impurities prefer to be trapped at near-surface sites, which can impact the segregation behavior of Cr such that it shifts from the surface to the subsurface. Electrode potential calculations and density of states analysis demonstrated that doping with Cr or inserting interstitial impurities into the solid solution can improve the surface corrosion resistance of an fcc Fe substrate, but detrimental effects on the surface corrosion resistance are induced by interactions between Cr and interstitial impurity atoms in co-doped surfaces. The formation of near-surface Cr carbides and nitrides (speculated to be Cr2N and Cr23C6 due to the results obtained for particular co-doped surfaces) was also noted. The results of our theoretical calculations explain some of the experimental results observed at the atomic scale.
KeywordCr Segregation Interstitial Impurities Dissolution Corrosion Electrode Potential Dft
Subject AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
DOI10.1007/s00894-015-2755-5
URL查看原文
Indexed BySCI
Language英语
WOS IDWOS:000359539700009
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
Funding OrganizationNational Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics
DepartmentLNM材料介观力学性能的表征
Classification二类/Q2
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/55317
Collection非线性力学国家重点实验室
Corresponding AuthorZhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Recommended Citation
GB/T 7714
Han C,Zhang CL,Liu XL,et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion[J]. JOURNAL OF MOLECULAR MODELING,2015,21(8):206
APA Han C.,Zhang CL.,Liu XL.,Zhuang SY.,Huang H.,...&Zhang, CL .(2015).DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion.JOURNAL OF MOLECULAR MODELING,21(8),206.
MLA Han C,et al."DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion".JOURNAL OF MOLECULAR MODELING 21.8(2015):206.
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